2-(cyclopropylamino)-1-phenylethan-1-ol hydrochloride

• ChemBase ID: 276459
• Molecular Formular: C11H16ClNO
• Molecular Mass: 213.70384
• Monoisotopic Mass: 213.09204182
• SMILES: C1(CC1)NCC(c1ccccc1)O.Cl
• Canonical SMILES: OC(c1ccccc1)CNC1CC1.Cl
• InChI: InChI=1S/C11H15NO.ClH/c13-11(8-12-10-6-7-10)9-4-2-1-3-5-9;/h1-5,10-13H,6-8H2;1H
• InChIKey: SDUNEWPOLPWCCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclopropylamino)-1-phenylethan-1-ol hydrochloride
• IUPAC Traditional name: 2-(cyclopropylamino)-1-phenylethanol hydrochloride
• Synonyms: 2-(cyclopropylamino)-1-phenylethan-1-ol hydrochloride

Database IDs

• MDL Number: MFCD19382197
• PubChem SID: 164332369
• PubChem CID: 54594198

CALCULATED PROPERTIES

• Acid pKa: 14.120186
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.7441288
• LogD (pH = 7.4): -0.41964102
• Log P: 1.3668243
• Molar Refractivity: 52.4797 cm^3
• Polarizability: 20.960794 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130°C
• Hydrophobicity(logP): 1.163

Product Information

• Purity: 95%